##TITLE= GC-MS info for pimento
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=8
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= GC of nutmeg oil
##JCAMP-DX= 5.01
##DATA TYPE= GAS CHROMATOGRAM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Dept of Chemistry, UWI, Mona, JAMAICA
##OWNER= Prof Y. Jackson and Dr Greg Simpson
##SPECTROMETER/DATA SYSTEM= Finnigan Ion Trap GC/MS
##$MODELS=
<Models>
<ModelData id="GCtrace" type="MOL">
</ModelData>
</Models>
##$PEAKS=
<Peaks type="GC/MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="a-pinene (~2690)" peakShape="sharp" model="2apin.1"  xMax="2740" xMin="2640"    />
<PeakData id="2" title="sabinene (~3160)" peakShape="sharp" model="3sab.1"  xMax="3180" xMin="3140"    />
<PeakData id="3" title="b-pinene (~3200)" peakShape="sharp" model="4bpin.1"  xMax="3220" xMin="3180"    />
<PeakData id="4" title="myrcene (~3408)" peakShape="sharp" model="5myrc.1"  xMax="3458" xMin="3358"    />
<PeakData id="5" title="R(+)limonene (~3857)" peakShape="sharp" model="6lim.1"  xMax="3907" xMin="3807"    />
<PeakData id="6" title="a-terpinene (~4193)" peakShape="sharp" model="7terp.1"  xMax="4243" xMin="4143"    />
<PeakData id="7" title="a-terpineol (~5561)" peakShape="sharp" model="8terpol.1"  xMax="5611" xMin="5511"    />
</Peaks>
##LONGDATE= 2006/08/25 20:43:12.0228 -0400 $$ export date from JSpecView
##XUNITS= ARBITRARY UNITS
##YUNITS= ARBITRARY UNITS
##XFACTOR= 9.6E-3
##YFACTOR= 5.0326E-3
##FIRSTX= 200
##FIRSTY= 176.9
##LASTX= 9800
##NPOINTS= 2501
##XYDATA= (X++(Y..Y))
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1020833C4694  $$checkpoint
##END= $$ end of GC trace
##TITLE= alpha-pinene
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="alpha-pinene" type="MOL">
alpha-pinene
RLRasMol  03109712213D
http://wwwchem.uwimona.edu.jm/spectra/
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  3  4  1  0
  2  8  1  0
  2  6  1  0
  2  3  1  0
  1 15  1  0
  1 10  1  0
  1  9  1  0
  1  2  1  0
M  END
</ModelData>
<ModelData id="2apin" type="MOL" baseModel="alpha-pinene" >
alpha-pinene molecular ion
RLRasMol  03109712213D
http://wwwchem.uwimona.edu.jm/spectra/
 26 27  0        0              1 V2000
    0.0640    0.1360   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.2960   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.1000   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.7080    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.8120    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    0.7840    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -1.0720    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.8120   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.1360   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -0.4080   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.2360    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -2.7920    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -2.0120    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -1.0520    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.6320   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -0.8480   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.2920    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.8000    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.6000    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.4240    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    2.2760    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    1.9440    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    1.5120    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.7920    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.2040    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9760   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 24  1  0
 18 23  1  0
 18 22  1  0
 17 21  1  0
 17 20  1  0
 17 19  1  0
 15 16  1  0
 14 15  2  0
  6 18  1  0
  6 17  1  0
  5 14  1  0
  5 13  1  0
  5 12  1  0
  5 11  1  0
  4 14  1  0
  4  7  1  0
  4  6  1  0
  3 26  1  0
  3 25  1  0
  3  4  1  0
  2  8  1  0
  2  6  1  0
  2  3  1  0
  1 15  1  0
  1 10  1  0
  1  9  1  0
  1  2  1  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="2apin.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 27
##LASTX= 136
##NPOINTS= 16
##FIRSTY= 210
##MAXY= 1000
##MINY= 53
##PEAK TABLE= (XY..XY)
27,210 39,235 41,229 53,104 67,67 77,221 79,177 80,98 91,211 92,296 93,1000
94,92 105,74 107,53 121,133 136,81
##END= $$ end of alpha-pinene
##TITLE= sabinene
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="sabinene" type="MOL">
sabinene
RLRasMol  03109712393D
http://wwwchem.uwimona.edu.jm/spectra/
 26 27  0        0              1 V2000
    0.0800    0.3040   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -0.1240   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.9080   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.0600   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.4000   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.7880   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -2.4160   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.5880   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.6440   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9000   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.6360   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.0440    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.9120    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.7480    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    3.4120    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -1.7640    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1640    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    3.4800    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.8880    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -3.0800    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.3160    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.1960    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -2.6440    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -3.4800    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6960    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.0480    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0
 23 24  1  0
 21 22  1  0
 21 25  1  0
 20 23  1  0
 16 21  1  0
 16 23  1  0
 14 21  1  0
 13 18  1  0
 13 15  1  0
 11 13  2  0
 10 11  1  0
 10 17  1  0
  9 19  1  0
  8 10  1  0
  8  9  1  0
  8 16  1  0
  7 16  1  0
  6 11  1  0
  6 12  1  0
  6  9  1  0
  5  9  1  0
  4  8  1  0
  4 10  1  0
  3  6  1  0
  2  4  1  0
  1  4  1  0
M  END
</ModelData>
<ModelData id="3sab" type="MOL" baseModel="sabinene" >
sabinene molecular ion
RLRasMol  03109712393D
http://wwwchem.uwimona.edu.jm/spectra/
 26 27  0        0              1 V2000
    0.0800    0.3040   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -0.1240   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.9080   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.0600   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.4000   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.7880   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -2.4160   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.5880   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.6440   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.9000   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.6360   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.0440    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.9120    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.7480    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    3.4120    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -1.7640    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1640    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    3.4800    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.8880    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -3.0800    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.3160    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.1960    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -2.6440    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -3.4800    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6960    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.0480    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 26  1  0
 23 24  1  0
 21 22  1  0
 21 25  1  0
 20 23  1  0
 16 21  1  0
 16 23  1  0
 14 21  1  0
 13 18  1  0
 13 15  1  0
 11 13  2  0
 10 11  1  0
 10 17  1  0
  9 19  1  0
  8 10  1  0
  8  9  1  0
  8 16  1  0
  7 16  1  0
  6 11  1  0
  6 12  1  0
  6  9  1  0
  5  9  1  0
  4  8  1  0
  4 10  1  0
  3  6  1  0
  2  4  1  0
  1  4  1  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="3sab.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 41
##LASTX= 136
##NPOINTS= 16
##FIRSTY= 422
##MAXY= 1000
##MINY= 33
##PEAK TABLE= (XY..XY)
41,422 51,118 77,418 79,375 80,175 81,146 91,673 92,152 93,1000 94,121 95,40
107,40 121,74 134,33 135,86 136,186
##END= $$ end of sabinene
##TITLE= beta-pinene
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="beta-pinene" type="MOL">
beta-pinene
RLRasMol  01169716353D
http://wwwchem.uwimona.edu.jm/lectures/spices.html
 26 27  0        0              1 V2000
    0.8320   -1.1880   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4880   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.1960    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.0440   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -0.3560   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.3400   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.4600    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.4840    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -2.5080   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -2.0680   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.6680   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.3840   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.5720   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.1600    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -3.0360    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -3.1320    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.4560    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.2600    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.1640    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3200   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    1.0360   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    2.1640   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    3.1320   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.1440    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.3240   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.8080   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 22 23  1  0
 21 22  2  0
 20 25  1  0
 20 21  1  0
  8 19  1  0
  8 18  1  0
  8 17  1  0
  7 16  1  0
  7 15  1  0
  7 14  1  0
  5 13  1  0
  5 12  1  0
  4 26  1  0
  4 21  1  0
  4  6  1  0
  4  5  1  0
  3 20  1  0
  3  8  1  0
  3  7  1  0
  2  5  1  0
  2  9  1  0
  2  3  1  0
  1 20  1  0
  1 11  1  0
  1 10  1  0
  1  2  1  0
M  END
</ModelData>
<ModelData id="4bpin" type="MOL" baseModel="beta-pinene" >
beta-pinene molecular ion
RLRasMol  01169716353D
http://wwwchem.uwimona.edu.jm/lectures/spices.html
 26 27  0        0              1 V2000
    0.8320   -1.1880   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.4880   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.1960    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.0440   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -0.3560   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.3400   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.4600    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.4840    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -2.5080   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -2.0680   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.6680   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.3840   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.5720   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.1600    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -3.0360    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -3.1320    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.4560    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.2600    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.1640    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.3200   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    1.0360   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    2.1640   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    3.1320   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.1440    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.3240   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.8080   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 22 23  1  0
 21 22  2  0
 20 25  1  0
 20 21  1  0
  8 19  1  0
  8 18  1  0
  8 17  1  0
  7 16  1  0
  7 15  1  0
  7 14  1  0
  5 13  1  0
  5 12  1  0
  4 26  1  0
  4 21  1  0
  4  6  1  0
  4  5  1  0
  3 20  1  0
  3  8  1  0
  3  7  1  0
  2  5  1  0
  2  9  1  0
  2  3  1  0
  1 20  1  0
  1 11  1  0
  1 10  1  0
  1  2  1  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="4bpin.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 136
##NPOINTS= 18
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 27,314 39,331 41,636 53,140 55,84 67,99 69,466 77,182 79,200
80,103 91,133 92,78 93,1000 94,134 107,36 121,85 136,69
##END= $$ end of beta-pinene
##TITLE= beta-myrcene
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL=http://wwwchem.uwimona.edu.jm/lectures/spices.html
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="myrcene" type="MOL">
myrcene
RLRasMol  03109709143D
http://wwwchem.uwimona.edu.jm/spectra
 26 25  0        0              1 V2000
   -1.7360    0.2480    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.2240   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    0.6640   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.9120   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.2600    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.8200    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -2.6560   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.9600   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -3.5280   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -3.0200   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    2.0480   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    3.1640    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    3.8280    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    3.4520    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.7600    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.3960    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.0120    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -2.8960    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -3.1800   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -3.8280    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -2.4040    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.7200   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    2.3880   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.6360   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.0960   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.4520   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
 24 25  1  0
 22 24  2  0
 22 23  1  0
 18 21  1  0
 18 20  1  0
 18 19  1  0
 17 18  1  0
 15 17  2  0
 15 16  1  0
 12 14  1  0
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 11 22  1  0
 11 12  2  0
  7 17  1  0
  7 10  1  0
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  2  4  1  0
  2  3  1  0
  1 15  1  0
  1  6  1  0
  1  5  1  0
  1  2  1  0
M  END
</ModelData>
<ModelData id="5myrc" type="MOL" baseModel="myrcene" >
myrcene
RLRasMol  03109709143D
http://wwwchem.uwimona.edu.jm/spectra/
 26 25  0        0              1 V2000
   -1.7360    0.2480    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.2240   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    0.6640   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.9120   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.2600    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.8200    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -2.6560   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.9600   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -3.5280   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -3.0200   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    2.0480   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    3.1640    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    3.8280    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    3.4520    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.7600    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.3960    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.0120    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -2.8960    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -3.1800   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -3.8280    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -2.4040    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.7200   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    2.3880   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.6360   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.0960   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.4520   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
 24 25  1  0
 22 24  2  0
 22 23  1  0
 18 21  1  0
 18 20  1  0
 18 19  1  0
 17 18  1  0
 15 17  2  0
 15 16  1  0
 12 14  1  0
 12 13  1  0
 11 22  1  0
 11 12  2  0
  7 17  1  0
  7 10  1  0
  7  9  1  0
  7  8  1  0
  2 11  1  0
  2  4  1  0
  2  3  1  0
  1 15  1  0
  1  6  1  0
  1  5  1  0
  1  2  1  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="5myrc.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 136
##NPOINTS= 17
##FIRSTY= 0
##MAXY= 1000
##MINY= 0
##PEAK TABLE= (XY..XY)
0,0 27,316 39,337 41,1000 53,169 67,109 69,868 70,59 77,158 79,160 80,99
91,150 92,109 93,865 94,140 121,39 136,29
##END=  $$ end of beta-myrcene
##TITLE= limonene
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="limonene" type="MOL">
R+limonene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 26 26  0  0  0  0  0  0  0  0  0 V2000
    1.2327   -0.4308    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.9212    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.2613    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    1.1056    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    2.5664   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -2.0429   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.4227   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.7116    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -1.9894    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -2.8731    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.0447    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.5785   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.8942    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.1108    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.3814    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.1094    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.2688    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    3.5020   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    2.7061   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.4140   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.5098   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -2.6262   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.0336   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -3.6524    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -2.8735    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    0.9642   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
</ModelData>
<ModelData id="6lim" type="MOL" baseModel="limonene" >
R+limonene
RLArgusLab
http://wwwchem.uwimona.edu.jm/
 26 26  0  0  0  0  0  0  0  0  0 V2000
    1.2327   -0.4308    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.9212    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.2613    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776    1.1056    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    2.5664   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -2.0429   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.4227   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.7116    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -1.9894    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -2.8731    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.0447    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.5785   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.8942    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.1108    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.3814    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -0.1094    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.2688    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    3.5020   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    2.7061   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.4140   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.5098   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -2.6262   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.0336   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -3.6524    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -2.8735    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    0.9642   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="6lim.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 137
##NPOINTS= 20
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 41,326 51,102 53,275 65,109 66,121 67,1000 68,443 77,281 79,451
80,504 91,319 92,213 93,581 94,191 107,112 121,109 135,35 136,74 137,23
##END= $$ end of limonene
##TITLE= alpha-terpinene
##JCAMP-DX= 5  $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##$MODELS=
<Models>
<ModelData id="terpinene" type="MOL">
alpha-terpinene
RLArgusLab          3D
http://wwwchem.uwimona.edu.jm
 26 26  0        0              1 V2000
    0.9560   -0.3920    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    1.5160    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    3.3880    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2600    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    2.3440    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.5920    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    4.0000    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.6960    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -3.0280   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -3.2160   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -4.0040   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -2.4920   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    1.9320    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.0160    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.2960    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.2000   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -2.8720    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.9040    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -2.9080    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.3080    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2920   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.1120   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.7600   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.2000   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.6120   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.1120    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0
 21 23  1  0
 21 22  1  0
 17 20  1  0
 17 19  1  0
 17 18  1  0
 16 24  1  0
 16 23  1  0
 16 17  1  0
 14 15  1  0
 13 14  2  0
  9 16  1  0
  9 12  1  0
  9 11  1  0
  9 10  1  0
  3 13  1  0
  3  8  1  0
  3  7  1  0
  3  6  1  0
  2 21  1  0
  2 13  1  0
  2  5  1  0
  2  4  1  0
  1 26  1  0
  1 23  2  0
  1 14  1  0
M  END
</ModelData>
<ModelData id="7terp" type="MOL" baseModel="terpinene" >
alpha-terpinene
RLArgusLab          3D
http://wwwchem.uwimona.edu.jm
 26 26  0        0              1 V2000
    0.9560   -0.3920    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    1.5160    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    3.3880    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2600    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    2.3440    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.5920    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    4.0000    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.6960    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -3.0280   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -3.2160   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -4.0040   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -2.4920   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    1.9320    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.0160    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.2960    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.2000   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -2.8720    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.9040    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -2.9080    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.3080    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2920   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.1120   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.7600   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -2.2000   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.6120   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.1120    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0
 21 23  1  0
 21 22  1  0
 17 20  1  0
 17 19  1  0
 17 18  1  0
 16 24  1  0
 16 23  1  0
 16 17  1  0
 14 15  1  0
 13 14  2  0
  9 16  1  0
  9 12  1  0
  9 11  1  0
  9 10  1  0
  3 13  1  0
  3  8  1  0
  3  7  1  0
  3  6  1  0
  2 21  1  0
  2 13  1  0
  2  5  1  0
  2  4  1  0
  1 26  1  0
  1 23  2  0
  1 14  1  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~136)" peakShape="sharp" model="7terp.1"  xMax="137" xMin="135"    />
</Peaks>
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 137
##NPOINTS= 50
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0.0,0  27.0,52  29.0,43 39.0,77  40.0,11 41.0,113  43.0,149  50.0, 10
51.0, 46  52.0, 21 53.0, 49  55.0, 59 57.5, 11 58.0, 19 59.0, 16
60.5, 10 63.0, 18 65.0, 56 66.0, 11 67.0, 47 68.0, 40 69.0, 20
71.0, 19 77.0, 241 78.0, 43 79.0, 226 80.0, 62 81.0, 42
91.0, 313 92.0, 113 93.0, 907 94.0, 93 95.0, 18 103.0, 28
104.0, 12  105.0, 163 106.0, 42 107.0, 119 108.0, 47
109.0, 11 111.0, 17 115.0, 18 117.0, 24 119.0, 177 120.0, 26
121.0, 1000 122.0, 101 134.0, 40 135.0, 13 136.0, 530
137.0,  60
##END= $$ end of alpha-terpinene
##TITLE= terpineol
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID= 9
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
<Models>
<ModelData id="terpineol" type="MOL">
alpha-terpineol
RL                  3D
 Structure written by MMmdl.
 29 29  0  0  1  0            999 V2000
    0.8567    0.1443    0.6790 C   0  0  0  0  0  0
   -0.2029   -0.7516   -0.0064 C   0  0  2  0  0  0
   -1.4571    0.0893   -0.3309 C   0  0  0  0  0  0
   -1.1340    1.2637   -1.2728 C   0  0  0  0  0  0
    0.3349    3.3542   -1.5371 C   0  0  0  0  0  0
   -1.9772    1.9554   -1.2903 H   0  0  0  0  0  0
   -1.0033    0.9009   -2.2929 H   0  0  0  0  0  0
   -1.8765    0.4873    0.5933 H   0  0  0  0  0  0
   -2.2379   -0.5263   -0.7786 H   0  0  0  0  0  0
    0.2249   -1.0473   -0.9661 H   0  0  0  0  0  0
    0.6048    0.3215    1.7239 H   0  0  0  0  0  0
    1.8288   -0.3483    0.6661 H   0  0  0  0  0  0
    1.2669    3.8212   -1.2171 H   0  0  0  0  0  0
    0.7497   -2.9131    1.0054 C   0  0  0  0  0  0
    0.3683    3.2376   -2.6206 H   0  0  0  0  0  0
   -0.4846    4.0294   -1.2895 H   0  0  0  0  0  0
    1.4361   -2.4290    1.7001 H   0  0  0  0  0  0
    0.4997   -3.8848    1.4338 H   0  0  0  0  0  0
    1.2922   -3.0925    0.0769 H   0  0  0  0  0  0
    0.1281    2.0100   -0.8706 C   0  0  0  0  0  0
    1.0088    1.4994    0.0094 C   0  0  0  0  0  0
    1.8864    2.0679    0.2826 H   0  0  0  0  0  0
   -0.5115   -2.0633    0.7762 C   0  0  0  0  0  0
   -1.3611   -2.8540   -0.0256 O   0  0  0  0  0  0
   -1.2583   -1.8408    2.1031 C   0  0  0  0  0  0
   -1.4692   -2.7902    2.5965 H   0  0  0  0  0  0
   -0.6782   -1.2379    2.8005 H   0  0  0  0  0  0
   -2.2173   -1.3457    1.9523 H   0  0  0  0  0  0
   -0.9672   -2.9567   -0.8785 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 20  1  0  0  0
  5 13  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 20  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 14 19  1  0  0  0
 14 23  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
M  END
</ModelData>
<ModelData id="8terpol" type="MOL" baseModel="terpineol" >
alpha-terpineol
RL                  3D
 Structure written by MMmdl.
 29 29  0  0  1  0            999 V2000
    0.8567    0.1443    0.6790 C   0  0  0  0  0  0
   -0.2029   -0.7516   -0.0064 C   0  0  2  0  0  0
   -1.4571    0.0893   -0.3309 C   0  0  0  0  0  0
   -1.1340    1.2637   -1.2728 C   0  0  0  0  0  0
    0.3349    3.3542   -1.5371 C   0  0  0  0  0  0
   -1.9772    1.9554   -1.2903 H   0  0  0  0  0  0
   -1.0033    0.9009   -2.2929 H   0  0  0  0  0  0
   -1.8765    0.4873    0.5933 H   0  0  0  0  0  0
   -2.2379   -0.5263   -0.7786 H   0  0  0  0  0  0
    0.2249   -1.0473   -0.9661 H   0  0  0  0  0  0
    0.6048    0.3215    1.7239 H   0  0  0  0  0  0
    1.8288   -0.3483    0.6661 H   0  0  0  0  0  0
    1.2669    3.8212   -1.2171 H   0  0  0  0  0  0
    0.7497   -2.9131    1.0054 C   0  0  0  0  0  0
    0.3683    3.2376   -2.6206 H   0  0  0  0  0  0
   -0.4846    4.0294   -1.2895 H   0  0  0  0  0  0
    1.4361   -2.4290    1.7001 H   0  0  0  0  0  0
    0.4997   -3.8848    1.4338 H   0  0  0  0  0  0
    1.2922   -3.0925    0.0769 H   0  0  0  0  0  0
    0.1281    2.0100   -0.8706 C   0  0  0  0  0  0
    1.0088    1.4994    0.0094 C   0  0  0  0  0  0
    1.8864    2.0679    0.2826 H   0  0  0  0  0  0
   -0.5115   -2.0633    0.7762 C   0  0  0  0  0  0
   -1.3611   -2.8540   -0.0256 O   0  0  0  0  0  0
   -1.2583   -1.8408    2.1031 C   0  0  0  0  0  0
   -1.4692   -2.7902    2.5965 H   0  0  0  0  0  0
   -0.6782   -1.2379    2.8005 H   0  0  0  0  0  0
   -2.2173   -1.3457    1.9523 H   0  0  0  0  0  0
   -0.9672   -2.9567   -0.8785 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 20  1  0  0  0
  5 13  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 20  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 14 19  1  0  0  0
 14 23  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="MS" xUnitsExpected="M/Z"  >
<PeakData id="1" title="molecular ion (~154)" peakShape="sharp" model="8terpol.1"  xMax="155" xMin="153"    />
</Peaks>
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 154
##NPOINTS= 25
##FIRSTY= 0
##MAXY= 1000
##MINY= 0
##PEAK TABLE= (XY..XY)
0,0
41,723 42,144 43,1000 51,100 53,164 55,378 65,111 67,356 68,152 69,259 71,985
77,229 79,133 81,319 83,100 91,252 92,157 93,633 95,147 111,384 136,97 137,86
139,37 154,56
##END= $$ end of terpineol
##END= $$ end of file